FMO DATABASE

FMODB ID: M3JGZ

Calculation Name: 2HI1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HI1

Chain ID: A

ChEMBL ID:

UniProt ID: P58718

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4632123.018204
FMO2-HF: Nuclear repulsion	4509990.812509
FMO2-HF: Total energy	-122132.205695
FMO2-MP2: Total energy	-122489.83458

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
6.488	7.74	-0.003	-0.665	-0.584	0.003

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.935 / q_NPA : -0.980

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LYS	1	0.886	0.945	3.852	-41.508	-40.256	-0.003	-0.665	-0.584	0.003
4	A	5	THR	0	-0.009	-0.006	6.660	-1.188	-1.188	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.036	-0.011	10.156	-0.456	-0.456	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.012	0.016	13.399	-0.550	-0.550	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.006	-0.009	16.246	-0.307	-0.307	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.020	-0.009	19.651	-0.383	-0.383	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.005	-0.006	22.575	-0.270	-0.270	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.017	0.025	25.939	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.857	-0.963	27.986	8.589	8.589	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.023	-0.003	31.307	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.028	0.014	32.537	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.001	-0.010	34.177	-0.232	-0.232	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.006	-0.015	31.497	0.111	0.111	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.014	0.013	28.902	0.208	0.208	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.030	0.001	28.090	0.378	0.378	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.775	-0.881	28.485	9.263	9.263	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.033	-0.023	27.437	0.244	0.244	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.017	0.020	22.942	0.376	0.376	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.003	-0.004	24.186	0.450	0.450	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.786	0.878	25.664	-9.314	-9.314	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.014	0.028	23.247	0.155	0.155	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.020	-0.025	19.440	0.438	0.438	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.069	-0.029	21.706	0.213	0.213	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.837	-0.910	22.448	12.879	12.879	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.858	-0.929	20.738	14.305	14.305	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.028	-0.026	16.975	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.069	-0.038	16.738	0.814	0.814	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.016	0.006	17.519	0.706	0.706	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.018	0.013	16.850	0.265	0.265	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.027	-0.002	13.264	1.258	1.258	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.009	-0.009	8.984	-1.098	-1.098	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.017	0.000	11.662	0.012	0.012	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.007	-0.006	14.632	-0.367	-0.367	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.009	0.011	17.040	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.006	0.003	18.019	0.053	0.053	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.056	-0.009	22.077	-0.291	-0.291	0.000	0.000	0.000	0.000
39	A	40	CYM	-1	-0.851	-0.745	25.901	9.700	9.700	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.055	0.019	25.873	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.001	-0.007	28.495	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.016	-0.137	31.295	-0.312	-0.312	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.030	-0.015	25.810	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.956	0.982	28.816	-10.379	-10.379	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.799	0.903	32.039	-8.157	-8.157	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.007	-0.004	32.157	-0.238	-0.238	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.026	-0.011	28.586	-0.207	-0.207	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.019	-0.009	33.267	-0.158	-0.158	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.900	0.950	36.472	-7.933	-7.933	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.001	0.008	35.917	-0.161	-0.161	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.062	-0.013	34.367	0.080	0.080	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.029	-0.012	29.216	0.156	0.156	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.034	0.014	28.330	-0.220	-0.220	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.017	-0.018	29.238	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.001	0.000	23.944	0.261	0.261	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.764	-0.837	23.932	12.079	12.079	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.032	-0.022	23.926	0.442	0.442	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.819	0.878	19.795	-14.080	-14.080	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.020	0.004	22.010	0.380	0.380	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.044	-0.020	16.882	0.358	0.358	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.925	-0.963	20.112	11.685	11.685	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.823	0.876	16.085	-14.913	-14.913	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.068	0.034	11.618	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.013	0.011	11.420	0.613	0.613	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.795	-0.871	12.383	15.185	15.185	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.004	0.011	13.373	-0.737	-0.737	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.793	0.878	13.127	-17.876	-17.876	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.033	-0.014	10.332	-0.933	-0.933	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.069	0.036	14.425	0.562	0.562	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.027	0.001	16.975	-0.410	-0.410	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.003	0.011	19.771	-0.380	-0.380	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.062	-0.025	19.805	-0.601	-0.601	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.002	0.005	19.679	0.671	0.671	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.012	0.012	17.165	-0.557	-0.557	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.008	-0.015	19.462	0.199	0.199	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.002	0.009	17.788	-0.168	-0.168	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.849	-0.937	21.267	10.462	10.462	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.800	-0.886	24.457	11.050	11.050	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.029	0.026	26.891	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.047	-0.019	30.495	-0.107	-0.107	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.012	-0.008	33.242	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.021	0.000	36.366	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.028	0.014	34.573	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.944	-0.981	36.769	7.478	7.478	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.015	0.006	40.172	-0.135	-0.135	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.057	-0.004	35.214	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.810	-0.896	39.457	6.876	6.876	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.031	0.017	39.121	0.184	0.184	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.027	0.007	38.947	-0.212	-0.212	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.789	0.889	40.397	-7.146	-7.146	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.015	0.011	39.687	0.241	0.241	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.014	0.000	38.655	-0.192	-0.192	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.056	0.025	37.799	0.216	0.216	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.048	0.008	36.271	0.263	0.263	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.012	0.008	34.148	0.253	0.253	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.042	0.016	32.803	0.294	0.294	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.815	-0.895	32.287	9.245	9.245	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.003	0.018	28.311	0.263	0.263	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.034	0.020	28.397	0.409	0.409	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.031	-0.026	27.346	0.400	0.400	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.775	0.864	26.830	-9.324	-9.324	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.072	-0.019	24.200	0.455	0.455	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.008	-0.005	22.540	0.610	0.610	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.856	0.925	22.010	-10.644	-10.644	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.890	0.938	20.770	-11.906	-11.906	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.014	-0.004	18.317	0.653	0.653	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.057	-0.037	17.278	0.630	0.630	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.814	-0.904	17.813	12.303	12.303	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.045	-0.007	14.748	0.309	0.309	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.019	0.000	13.114	0.955	0.955	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.044	-0.017	13.289	0.707	0.707	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.782	0.886	13.412	-16.176	-16.176	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.028	0.026	9.904	0.738	0.738	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.855	-0.927	8.887	20.997	20.997	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.053	-0.033	10.507	0.774	0.774	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.015	0.005	6.537	0.119	0.119	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.028	-0.003	9.976	-0.383	-0.383	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.014	-0.008	13.219	0.012	0.012	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.050	0.042	16.741	-0.376	-0.376	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.055	-0.034	19.375	-0.324	-0.324	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.060	0.042	22.775	-0.288	-0.288	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.009	0.019	25.970	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.021	-0.006	28.105	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.025	0.019	31.189	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.901	0.942	34.592	-7.853	-7.853	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.922	-0.954	35.567	7.079	7.079	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.027	0.010	36.074	-0.098	-0.098	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.025	-0.015	31.336	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.007	-0.016	35.183	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.010	0.009	38.251	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.043	-0.015	35.633	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.007	0.020	37.009	0.067	0.067	0.000	0.000	0.000	0.000
133	A	134	HIS	1	0.738	0.853	32.915	-8.511	-8.511	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.045	0.009	34.884	0.145	0.145	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.071	0.042	30.714	0.086	0.086	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.007	0.000	33.054	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.042	0.019	32.420	-0.188	-0.188	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.019	-0.018	25.335	0.041	0.041	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.056	0.028	25.436	0.398	0.398	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.810	-0.875	26.498	9.975	9.975	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.030	0.006	27.071	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.003	0.003	21.606	0.187	0.187	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.026	0.011	23.704	0.322	0.322	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.060	-0.044	25.273	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.041	-0.020	23.659	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.048	-0.017	20.127	0.474	0.474	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.023	0.002	22.368	0.030	0.030	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.002	-0.007	22.332	0.097	0.097	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.860	0.885	24.735	-9.810	-9.810	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.858	-0.888	25.891	9.898	9.898	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.018	-0.033	24.571	0.458	0.458	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.021	0.005	25.158	-0.548	-0.548	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.009	0.031	25.141	0.367	0.367	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.015	0.002	22.521	-0.245	-0.245	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.010	0.006	24.849	0.144	0.144	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.016	-0.028	17.729	-0.219	-0.219	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.026	0.009	23.652	0.038	0.038	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.891	-0.964	22.773	13.560	13.560	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.856	0.936	23.719	-10.808	-10.808	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.011	0.008	26.781	-0.411	-0.411	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.849	0.965	21.065	-13.575	-13.575	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.020	0.012	26.294	-0.326	-0.326	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.006	0.004	24.603	0.254	0.254	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.031	-0.019	27.822	-0.544	-0.544	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.007	0.002	30.400	0.123	0.123	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.030	-0.024	32.552	-0.119	-0.119	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.048	-0.001	31.094	0.151	0.151	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.029	-0.016	32.013	-0.230	-0.230	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.000	0.013	36.284	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.013	0.007	39.299	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.061	0.027	41.654	0.016	0.016	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.912	0.946	43.220	-6.249	-6.249	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.953	0.987	41.451	-7.065	-7.065	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.059	0.028	38.393	0.065	0.065	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.035	0.024	40.796	0.058	0.058	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.875	-0.928	43.531	6.478	6.478	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.146	-0.105	39.752	0.038	0.038	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.011	0.022	37.530	0.193	0.193	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.020	-0.004	37.919	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.034	0.009	36.743	0.142	0.142	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.043	0.028	34.479	0.206	0.206	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.796	0.913	29.171	-9.313	-9.313	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.036	0.005	31.841	0.297	0.297	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.891	-0.947	30.920	9.453	9.453	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.035	-0.026	27.675	0.414	0.414	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.026	-0.014	27.143	0.453	0.453	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.016	0.007	26.999	0.383	0.383	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.050	0.021	25.631	0.386	0.386	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.048	-0.014	22.420	0.638	0.638	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.010	0.006	22.026	0.642	0.642	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.796	-0.890	22.227	13.544	13.544	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.011	-0.015	18.258	0.744	0.744	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.029	-0.024	17.870	1.024	1.024	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.021	-0.004	17.363	0.888	0.888	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.830	0.910	17.524	-12.763	-12.763	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.825	0.912	10.326	-20.643	-20.643	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.052	-0.023	13.086	1.390	1.390	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.031	0.026	14.615	0.356	0.356	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.028	-0.016	15.350	-0.295	-0.295	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.005	-0.005	18.158	-0.530	-0.530	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.853	0.905	19.380	-11.671	-11.671	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.009	0.020	22.000	-0.304	-0.304	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.806	0.899	24.181	-12.234	-12.234	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.006	0.005	24.807	0.016	0.016	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.052	0.027	28.536	-0.343	-0.343	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.023	-0.017	31.424	0.195	0.195	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.003	0.013	34.004	-0.230	-0.230	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.036	0.013	36.701	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.055	-0.036	39.484	0.182	0.182	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.085	-0.061	41.646	-0.129	-0.129	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.024	0.001	43.765	0.166	0.166	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.008	-0.011	45.093	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.033	-0.006	42.084	0.024	0.024	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.015	-0.005	43.968	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.922	-0.956	47.662	5.934	5.934	0.000	0.000	0.000	0.000
216	A	217	ASN	0	-0.061	-0.039	51.241	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.011	0.017	50.577	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.052	-0.018	49.605	0.049	0.049	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.006	-0.004	42.379	0.013	0.013	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.079	0.039	46.079	-0.144	-0.144	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.833	-0.887	46.606	6.546	6.546	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.819	-0.917	42.504	6.910	6.910	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.727	-0.852	41.688	7.395	7.395	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.050	-0.017	42.190	0.138	0.138	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.852	0.913	43.993	-6.620	-6.620	0.000	0.000	0.000	0.000
226	A	227	ILE	0	-0.063	-0.022	39.076	0.065	0.065	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.003	-0.006	37.403	0.198	0.198	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.031	-0.007	37.628	0.221	0.221	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.026	-0.004	38.749	0.157	0.157	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.036	0.021	34.105	0.132	0.132	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.031	-0.014	33.901	0.306	0.306	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.038	-0.027	34.528	0.143	0.143	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.813	-0.891	32.776	9.307	9.307	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.051	0.021	30.111	0.212	0.212	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.802	0.898	30.370	-9.339	-9.339	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.045	-0.014	32.056	0.152	0.152	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.748	0.863	28.128	-9.450	-9.450	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.005	0.006	27.836	0.403	0.403	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.046	-0.010	24.904	0.329	0.329	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.791	-0.865	27.228	10.109	10.109	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.009	0.003	29.140	0.087	0.087	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.088	-0.062	30.500	-0.430	-0.430	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.042	0.013	34.255	0.127	0.127	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.031	-0.007	37.039	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.010	-0.008	36.577	-0.151	-0.151	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.044	0.023	39.262	0.054	0.054	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.019	-0.001	38.845	0.186	0.186	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.858	-0.940	39.280	7.512	7.512	0.000	0.000	0.000	0.000
249	A	250	THR	0	0.001	-0.004	39.908	0.044	0.044	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.036	-0.002	34.532	0.210	0.210	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.034	-0.008	32.832	0.316	0.316	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.008	0.018	33.751	0.266	0.266	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.109	0.053	34.851	0.322	0.322	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.039	-0.016	30.205	0.228	0.228	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.007	0.013	30.294	0.456	0.456	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.957	-0.995	31.305	8.843	8.843	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.014	0.020	29.454	0.031	0.031	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.044	-0.020	29.721	0.129	0.129	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.061	-0.056	29.308	0.111	0.111	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.796	-0.882	23.814	12.898	12.898	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.043	-0.021	23.038	0.349	0.349	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.011	0.007	27.185	-0.250	-0.250	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.003	-0.008	29.111	0.172	0.172	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.031	0.024	31.087	-0.326	-0.326	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.008	0.002	33.357	0.102	0.102	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.003	-0.006	36.051	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	268	HIS	0	0.056	0.023	33.489	0.181	0.181	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.861	-0.945	35.051	8.136	8.136	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.024	-0.009	36.500	0.244	0.244	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.054	0.027	32.934	0.066	0.066	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.002	-0.030	31.113	0.075	0.075	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.026	-0.003	34.161	0.035	0.035	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.015	-0.003	34.177	0.014	0.014	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.011	-0.013	28.377	0.138	0.138	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.837	0.927	32.383	-9.214	-9.214	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.035	0.001	34.662	-0.141	-0.141	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.004	0.007	32.999	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.003	0.002	33.181	0.088	0.088	0.000	0.000	0.000	0.000
279	A	280	PHE	0	-0.019	-0.030	27.385	0.232	0.232	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.075	-0.031	27.919	0.446	0.446	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.823	-0.910	24.954	11.972	11.972	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.030	-0.043	28.037	0.056	0.056	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.060	-0.027	22.385	-0.082	-0.082	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.047	-0.026	24.961	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.007	-0.007	19.048	0.484	0.484	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.025	-0.002	21.549	-0.586	-0.586	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.030	0.028	20.426	0.561	0.561	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.065	0.002	20.326	-0.665	-0.665	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.022	0.005	19.163	-0.217	-0.217	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.027	-0.010	16.375	0.479	0.479	0.000	0.000	0.000	0.000
291	A	292	PHE	0	-0.011	-0.003	13.892	0.997	0.997	0.000	0.000	0.000	0.000
292	A	293	ILE	0	0.025	0.018	13.427	-0.953	-0.953	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.897	0.923	15.610	-11.859	-11.859	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.024	-0.026	18.038	-0.466	-0.466	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.018	-0.006	20.571	-0.276	-0.276	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.057	0.025	24.043	0.016	0.016	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.843	-0.898	27.080	9.641	9.641	0.000	0.000	0.000	0.000
298	A	299	HIS	0	-0.001	0.012	28.836	-0.397	-0.397	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.059	0.013	31.188	0.156	0.156	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.074	-0.046	32.537	0.042	0.042	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.050	0.034	34.115	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	303	PHE	0	0.040	0.008	35.820	0.011	0.011	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.858	-0.917	39.229	7.620	7.620	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.061	-0.049	36.487	-0.120	-0.120	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.013	0.043	36.467	0.121	0.121	0.000	0.000	0.000	0.000
306	A	307	TRP	0	-0.041	-0.025	35.025	-0.360	-0.360	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.049	-0.037	37.715	-0.145	-0.145	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.048	0.029	36.184	-0.120	-0.120	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.870	0.925	36.247	-7.420	-7.420	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.002	0.025	33.585	0.025	0.025	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.909	0.944	32.285	-9.157	-9.157	0.000	0.000	0.000	0.000
312	A	313	SER	0	0.038	0.007	27.380	-0.103	-0.103	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.803	-0.882	26.718	10.460	10.460	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.061	0.030	25.807	0.488	0.488	0.000	0.000	0.000	0.000
315	A	316	MET	0	-0.015	0.004	22.218	0.240	0.240	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.059	0.030	22.246	0.667	0.667	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.014	0.013	20.958	0.906	0.906	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.037	-0.030	20.578	0.724	0.724	0.000	0.000	0.000	0.000
319	A	320	ILE	0	0.017	0.014	17.092	0.691	0.691	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.858	0.917	16.457	-13.465	-13.465	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.012	0.001	16.017	1.194	1.194	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.000	-0.008	15.232	0.823	0.823	0.000	0.000	0.000	0.000
323	A	324	MET	0	-0.012	-0.008	11.980	1.534	1.534	0.000	0.000	0.000	0.000
324	A	325	GLN	0	-0.019	-0.002	11.178	1.572	1.572	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.016	0.016	11.993	1.203	1.203	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.041	-0.001	8.121	3.114	3.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)